MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02446912

Type: Neutral
Formula: C₁₆H₁₃N₃O

SMILES:

O=C/1Nc2c(cccc2)\C\1=C\C(=N/N)\c1ccccc1

InChI:

InChI=1/C16H13N3O/c17-19-15(11-6-2-1-3-7-11)10-13-12-8-4-5-9-14(12)18-16(13)20/h1-10H,17H2,(H,18,20)/b13-10-,19-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.354 kcal/mol

Physical Properties
Molecular Weight: 263.3 g/mol	logS: -4.50472	SlogP: 2.3851	Reactive groups: 0

Topological Properties
Globularity: 0.0279501	Sterimol/B1: 2.83191	Sterimol/B2: 2.87982	Sterimol/B3: 3.04445
Sterimol/B4: 6.2112	Sterimol/L: 15.2508

Surface and Volume Properties
Accessible surface: 486.054	Positive charged surface: 282.08	Negative charged surface: 203.974	Volume: 252.75
Hydrophobic surface: 363.259	Hydrophilic surface: 122.795

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.